Skip to main content
. 2009 Jun 23;4(6):e6015. doi: 10.1371/journal.pone.0006015

Table 2. Summary of the parameters used in the mesoscopic molecular model, chosen based on full atomistic modeling of alpha-helical molecules (note that 1 kcal/mol/Å = 69.479 pN).

Parameter and units Numerical value
Equilibrium bead distance Inline graphic (in Å) 5.00
Critical distances Inline graphic, Inline graphic and Inline graphic (in Å) 5.30, 11.50, 13.0
Tensile stiffness parameters Inline graphic, Inline graphic, Inline graphic, Inline graphic (all in kcal/mol/Å2) 9.70, 0.56, 32.20, 54.60
Bond breaking distance Inline graphic (in Å) 13.35
Equilibrium angle Inline graphic (in degrees) 180.00
Bending stiffness parameter Inline graphic (in kcal/mol/rad2) 3.44
Mass of each mesoscale particle (in amu) 400.0